Graphene layer growth: collision of migrating 5-member rings

摘要

A reaction pathway is explored in which two edge cyclopenta groups combine to form a five and six-membered edge complex on the zigzag edge of a graphene layer. The process is initiated by H addition to one of the five-member rings, leading to beta-scission and reformation/recombination of the edge rings. The elementary steps of the migration pathway were analyzed using density functional theory to examine the region of the potential energy surface associated with the pathway. Density-functional theory calculations were performed on a substrate modeled by the zigzag edge of tetracene. The reaction energetics obtained indicate feasibility of this reaction pathway in the edge evolution of aromatic species in high temperature environments.